Density functional calculations of Fermi surfaces of normal and heavy-electron metals.

Christensen N.E., Andersen O.K., Gunnarsson O., Jepsen O.

For transition and noble metals experience shows that the Fermi surfaces obtained from density-functional calculations, using the local approximation (LDA), are accurate to within relative shifts of the s-, p- and d-band positions by +or-10 mRy. For the heavy-electron material UPt3 the LDA yields a Fermi surface which is mainly of U-f5/2 and Pt-p-d character. This Fermi surface agrees with recent de Haas-van Alphen experiments to within shifts of the Pt-pd relative to U-f of approximately=7 mRy and relative shifts of the U-f5/2 individual mj subbands of merely +or-2 mRy. The latter splittings seem to be of the same order of magnitude as the U-f5/2 crystal field splittings. The ratios of the experimental to LDA masses range from 10 to 30 in UPt3.

Journal of Magnetism and Magnetic Materials, 76-77 23-9, 1988.

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